GENERAL INFO

Title: 000276765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1207.73449593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3140 -2.1863 -2.8988 6.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9964 -103.2954 -105.3201 17.1005 9.1954 3.6004

JOB |

Energies

Energy Value Units
SCF Done: -1207.73445937 Eh
Zero-point correction 0.201475 Eh
Thermal correction to Energy 0.219370 Eh
Thermal correction to Enthalpy 0.220314 Eh
Thermal correction to Gibbs Free Energy 0.155835 Eh
Sum of electronic and zero-point Energies -1207.532985 Eh
Sum of electronic and thermal Energies -1207.515090 Eh
Sum of electronic and thermal Enthalpies -1207.514145 Eh
Sum of electronic and thermal Free Energies -1207.578624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4771 3.3759 0.1689 6.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2239 -99.6886 -108.3454 -19.6051 -0.4143 3.0882

Report data Creative Commons License
This HTML file Creative Commons License